4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methoxybenzonitrile

C14H8ClF3N2O — CID 18924596

IUPAC4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methoxybenzonitrile
SMILESCOc1cc(-c2ncc(C(F)(F)F)cc2Cl)ccc1C#N
InChIInChI=1S/C14H8ClF3N2O/c1-21-12-4-8(2-3-9(12)6-19)13-11(15)5-10(7-20-13)14(16,17)18/h2-5,7H,1H3
InChIKeyYAFJOXPNNORINH-UHFFFAOYSA-N
MW312.68 g/mol
LogP4.30
Rot. Bonds2

About 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methoxybenzonitrile

4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methoxybenzonitrile (PubChem CID 18924596) has the molecular formula C14H8ClF3N2O and a molecular weight of 312.68 g/mol. Its IUPAC name is 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methoxybenzonitrile
PubChem CID18924596
Molecular FormulaC14H8ClF3N2O
Molecular Weight312.68 g/mol
Exact Mass312.03
IUPAC Name4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methoxybenzonitrile
SMILESCOc1cc(-c2ncc(C(F)(F)F)cc2Cl)ccc1C#N
InChIInChI=1S/C14H8ClF3N2O/c1-21-12-4-8(2-3-9(12)6-19)13-11(15)5-10(7-20-13)14(16,17)18/h2-5,7H,1H3
InChIKeyYAFJOXPNNORINH-UHFFFAOYSA-N
XLogP4.30
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.68
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methoxybenzonitrile?
The IUPAC name of 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methoxybenzonitrile (CID 18924596) is 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methoxybenzonitrile.
What is the SMILES notation for 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methoxybenzonitrile?
The canonical SMILES for 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methoxybenzonitrile is COc1cc(-c2ncc(C(F)(F)F)cc2Cl)ccc1C#N.
What is the InChIKey of 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methoxybenzonitrile?
The InChIKey is YAFJOXPNNORINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClF3N2O/c1-21-12-4-8(2-3-9(12)6-19)13-11(15)5-10(7-20-13)14(16,17)18/h2-5,7H,1H3.
What are the key properties of 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methoxybenzonitrile?
4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methoxybenzonitrile has a molecular weight of 312.68 g/mol, XLogP of 4.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methoxybenzonitrile is sourced from PubChem (CID 18924596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).